2-ethyl-9-[2-(4-fluorophenoxy)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 688462
• 分子式: C19H27FN2O2
• 平均质量: 334.4282832
• 单一同位素质量: 334.20565633
• SMILES: N1(C(=O)CCC2(C1)CCN(CC2)CCOc1ccc(F)cc1)CC
• Canonical SMILES: CCN1CC2(CCN(CC2)CCOc2ccc(cc2)F)CCC1=O
• InChI: InChI=1S/C19H27FN2O2/c1-2-22-15-19(8-7-18(22)23)9-11-21(12-10-19)13-14-24-17-5-3-16(20)4-6-17/h3-6H,2,7-15H2,1H3
• InChIKey: QSKQXFOYMAMHBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-9-[2-(4-fluorophenoxy)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-9-[2-(4-fluorophenoxy)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-9-[2-(4-fluorophenoxy)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.803181
• LogD (pH = 7.4): 0.9037972
• Log P: 2.2182722
• 摩尔折射率: 92.6674 cm^3
• 极化性: 35.882854 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.0
• LOG S: -4.2
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5